# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_global

# Attachment 'twin_a_final.cif'


data_JH_Azhakar_Cobalt_TWIN
#TrackingRef 'twin_a_final.cif'


_vrf_PLAT021_ALERT_1_B           
;
PROBLEM: Ratio Unique/Expected Reflections too High ... 1.144
RESPONSE: SHELXL HKLF 5 refinement. See _exptl_special_details.
;

_vrf_THETM01_ALERT_3_C           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than
0.590 Calculated sin(theta_max)/wavelength = 0.5893
RESPONSE: The data with higher sin(theta_max)/wavelength were
omitted in order to keep the data quality sufficiently high.
See _exptl_special_details.
;

_vrf_PLAT213_ALERT_2_C           
;
PROBLEM: Atom C5 has ADP max/min Ratio ... 3.3 prola
PROBLEM: Atom C6 has ADP max/min Ratio ... 3.1 prola
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.7 Ratio
RESPONSE: Crystal quality was not optimal. In addition, there
might be slight disorder that has not been modelled, but the
resolution does not suffice for further disorder refinement.
See _exptl_special_details.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H62 Cl5 Co2 N4 Si2'
_chemical_formula_weight         998.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4803(19)
_cell_length_b                   32.015(6)
_cell_length_c                   14.974(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.675(7)
_cell_angle_gamma                90.00
_cell_volume                     4952.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.208
_cell_measurement_theta_max      23.383

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943203
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'TWINABS 2008/4'

_exptl_special_details           
;
The batch of crystals was of poor quality and contained
very few crystals. The crystal used for data acquisition
was split and consisted of one major and two minor domains
(fractions: 90/8/2) of different orientations. All three
domains could be indexed and all reflections were
integrated with the unit cell parameters of the minor
domains constrained to those of the major domain.

The crystal was of relatively small size and scattered
weakly. Only the reflections with sine(theta_max)/wavelength
up to 0.5893 were used in order to keep the data quality
sufficiently high in terms of I/sigma and R(int).

One of the domains had a dominant I/sigma ratio and only
this domain was used to obtain the dataset against which
the model was refined against. The structure solution was
done using an HKLF4 file. Structure refinement was done
using an HKLF5 file including all observations of the
selected domain.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC ImS microfocus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker D8 QUAZAR'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            297646
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         24.76
_reflns_number_total             9721
_reflns_number_gt                7317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 2011.2'
_computing_cell_refinement       'Bruker APEX2 2011.2'
_computing_data_reduction        'XPREP 2008/2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'WinSHELX rev. 537'
_computing_publication_material  'WinSHELX rev. 537'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+3.6847P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9721
_refine_ls_number_parameters     651
_refine_ls_number_restraints     489
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8309(3) 0.90424(9) 0.65277(19) 0.0268(7) Uani 1 1 d . . .
C2 C 0.7868(3) 0.94035(10) 0.59387(19) 0.0333(7) Uani 1 1 d . . .
C3 C 0.7776(3) 0.97950(10) 0.6315(2) 0.0431(9) Uani 1 1 d . . .
H3 H 0.8052 0.9835 0.6946 0.052 Uiso 1 1 calc R . .
C4 C 0.7285(4) 1.01286(12) 0.5777(3) 0.0655(13) Uani 1 1 d . . .
H4 H 0.7217 1.0397 0.6037 0.079 Uiso 1 1 calc R . .
C5 C 0.6896(5) 1.00677(14) 0.4857(3) 0.0880(18) Uani 1 1 d . . .
H5 H 0.6543 1.0294 0.4486 0.106 Uiso 1 1 calc R . .
C6 C 0.7015(5) 0.96818(15) 0.4478(3) 0.0869(18) Uani 1 1 d . . .
H6 H 0.6768 0.9645 0.3843 0.104 Uiso 1 1 calc R . .
C7 C 0.7491(4) 0.93479(12) 0.5014(2) 0.0569(11) Uani 1 1 d . . .
H7 H 0.7560 0.9081 0.4750 0.068 Uiso 1 1 calc R . .
C8 C 0.6126(3) 0.87721(9) 0.68436(19) 0.0247(6) Uani 1 1 d . . .
C9 C 0.5565(3) 0.91921(9) 0.7067(2) 0.0329(7) Uani 1 1 d . . .
H9A H 0.5654 0.9394 0.6589 0.049 Uiso 1 1 calc R . .
H9B H 0.6035 0.9294 0.7647 0.049 Uiso 1 1 calc R . .
H9C H 0.4648 0.9158 0.7108 0.049 Uiso 1 1 calc R . .
C10 C 0.5839(3) 0.84437(9) 0.7518(2) 0.0290(7) Uani 1 1 d . . .
H10A H 0.4901 0.8421 0.7491 0.044 Uiso 1 1 calc R . .
H10B H 0.6247 0.8525 0.8130 0.044 Uiso 1 1 calc R . .
H10C H 0.6185 0.8173 0.7365 0.044 Uiso 1 1 calc R . .
C11 C 0.5536(3) 0.86339(10) 0.5889(2) 0.0373(8) Uani 1 1 d . . .
H11A H 0.5675 0.8851 0.5455 0.056 Uiso 1 1 calc R . .
H11B H 0.4605 0.8588 0.5857 0.056 Uiso 1 1 calc R . .
H11C H 0.5948 0.8374 0.5742 0.056 Uiso 1 1 calc R . .
C12 C 1.0759(3) 0.90495(11) 0.6511(2) 0.0445(9) Uani 1 1 d . . .
C13 C 1.1073(4) 0.94940(13) 0.6841(3) 0.0685(13) Uani 1 1 d . . .
H13A H 1.1916 0.9576 0.6697 0.103 Uiso 1 1 calc R . .
H13B H 1.1102 0.9507 0.7498 0.103 Uiso 1 1 calc R . .
H13C H 1.0404 0.9685 0.6541 0.103 Uiso 1 1 calc R . .
C14 C 1.1786(3) 0.87475(14) 0.6960(3) 0.0633(12) Uani 1 1 d . . .
H14A H 1.1584 0.8465 0.6725 0.095 Uiso 1 1 calc R . .
H14B H 1.1803 0.8750 0.7617 0.095 Uiso 1 1 calc R . .
H14C H 1.2633 0.8833 0.6830 0.095 Uiso 1 1 calc R . .
C15 C 1.0658(4) 0.90209(13) 0.5486(2) 0.0571(11) Uani 1 1 d . . .
H15A H 1.0059 0.9235 0.5197 0.086 Uiso 1 1 calc R . .
H15B H 1.0336 0.8744 0.5280 0.086 Uiso 1 1 calc R . .
H15C H 1.1514 0.9065 0.5321 0.086 Uiso 1 1 calc R . .
C16 C 0.9827(3) 0.72535(9) 0.82552(18) 0.0256(6) Uani 1 1 d . . .
C17 C 0.9798(3) 0.68621(9) 0.77073(19) 0.0267(7) Uani 1 1 d U . .
C18 C 1.0130(3) 0.64831(10) 0.8131(2) 0.0374(8) Uani 1 1 d U . .
H18 H 1.0368 0.6471 0.8771 0.045 Uiso 1 1 calc R . .
C19 C 1.0113(3) 0.61203(10) 0.7617(2) 0.0419(8) Uani 1 1 d U . .
H19 H 1.0322 0.5859 0.7908 0.050 Uiso 1 1 calc R . .
C20 C 0.9791(3) 0.61397(10) 0.6687(2) 0.0351(7) Uani 1 1 d U . .
H20 H 0.9801 0.5893 0.6337 0.042 Uiso 1 1 calc R . .
C21 C 0.9456(3) 0.65151(9) 0.6262(2) 0.0307(7) Uani 1 1 d U . .
H21 H 0.9226 0.6526 0.5621 0.037 Uiso 1 1 calc R . .
C22 C 0.9455(3) 0.68771(9) 0.67720(19) 0.0290(7) Uani 1 1 d U . .
H22 H 0.9219 0.7136 0.6480 0.035 Uiso 1 1 calc R . .
C23 C 0.7565(3) 0.72494(9) 0.86970(19) 0.0255(6) Uani 1 1 d . . .
C24 C 0.7683(3) 0.68456(9) 0.9251(2) 0.0368(8) Uani 1 1 d . . .
H24A H 0.8065 0.6627 0.8922 0.055 Uiso 1 1 calc R . .
H24B H 0.6822 0.6757 0.9350 0.055 Uiso 1 1 calc R . .
H24C H 0.8237 0.6894 0.9837 0.055 Uiso 1 1 calc R . .
C25 C 0.6754(3) 0.71769(10) 0.7761(2) 0.0328(7) Uani 1 1 d . . .
H25A H 0.6754 0.7431 0.7396 0.049 Uiso 1 1 calc R . .
H25B H 0.5863 0.7108 0.7827 0.049 Uiso 1 1 calc R . .
H25C H 0.7124 0.6946 0.7461 0.049 Uiso 1 1 calc R . .
C26 C 0.6931(3) 0.75802(9) 0.9214(2) 0.0309(7) Uani 1 1 d . . .
H26A H 0.6896 0.7846 0.8887 0.046 Uiso 1 1 calc R . .
H26B H 0.7439 0.7615 0.9821 0.046 Uiso 1 1 calc R . .
H26C H 0.6051 0.7492 0.9264 0.046 Uiso 1 1 calc R . .
C27 C 1.2209(3) 0.74785(10) 0.8347(2) 0.0379(8) Uani 1 1 d . . .
C28 C 1.2872(3) 0.78772(11) 0.8760(3) 0.0492(10) Uani 1 1 d . . .
H28A H 1.3791 0.7870 0.8706 0.074 Uiso 1 1 calc R . .
H28B H 1.2788 0.7895 0.9401 0.074 Uiso 1 1 calc R . .
H28C H 1.2462 0.8121 0.8437 0.074 Uiso 1 1 calc R . .
C29 C 1.2327(3) 0.74454(12) 0.7348(2) 0.0498(10) Uani 1 1 d . . .
H29A H 1.1974 0.7177 0.7107 0.075 Uiso 1 1 calc R . .
H29B H 1.3240 0.7464 0.7284 0.075 Uiso 1 1 calc R . .
H29C H 1.1842 0.7674 0.7010 0.075 Uiso 1 1 calc R . .
C30 C 1.2820(3) 0.70999(11) 0.8882(3) 0.0524(10) Uani 1 1 d . . .
H30A H 1.2429 0.6843 0.8603 0.079 Uiso 1 1 calc R . .
H30B H 1.2668 0.7118 0.9509 0.079 Uiso 1 1 calc R . .
H30C H 1.3753 0.7097 0.8875 0.079 Uiso 1 1 calc R . .
C31 C 0.8569(3) 0.87502(9) 1.00439(19) 0.0306(6) Uani 0.50 1 d PDU A 1
C32 C 0.9944(8) 0.8672(5) 1.0332(10) 0.0283(15) Uani 0.50 1 d PDU A 1
H32 H 1.0212 0.8493 1.0834 0.034 Uiso 0.50 1 calc PR A 1
C33 C 1.0900(7) 0.8856(3) 0.9882(7) 0.0243(17) Uani 0.50 1 d PDU A 1
H33 H 1.1794 0.8802 1.0079 0.029 Uiso 0.50 1 calc PR A 1
C34 C 1.0499(9) 0.9113(3) 0.9162(6) 0.0246(18) Uani 0.50 1 d PDU A 1
H34 H 1.1119 0.9245 0.8861 0.030 Uiso 0.50 1 calc PR A 1
C35 C 0.9160(8) 0.9185(4) 0.8863(7) 0.0262(16) Uani 0.50 1 d PDU A 1
H35 H 0.8895 0.9361 0.8355 0.031 Uiso 0.50 1 calc PR A 1
C36 C 0.8229(9) 0.9002(5) 0.9296(10) 0.0282(15) Uani 0.50 1 d PDU A 1
H36 H 0.7339 0.9051 0.9071 0.034 Uiso 0.50 1 calc PR A 1
C37 C 0.7622(10) 0.8556(6) 1.0574(11) 0.052(3) Uani 0.50 1 d PDU A 1
H37A H 0.6823 0.8485 1.0162 0.077 Uiso 0.50 1 calc PR A 1
H37B H 0.7426 0.8755 1.1030 0.077 Uiso 0.50 1 calc PR A 1
H37C H 0.8000 0.8303 1.0876 0.077 Uiso 0.50 1 calc PR A 1
C31' C 0.8569(3) 0.87502(9) 1.00439(19) 0.0306(6) Uani 0.50 1 d PDU A 2
C32' C 0.9777(8) 0.8603(5) 1.0426(10) 0.0296(16) Uani 0.50 1 d PDU A 2
H32' H 0.9849 0.8408 1.0910 0.036 Uiso 0.50 1 calc PR A 2
C33' C 1.0901(8) 0.8736(3) 1.0112(7) 0.0294(17) Uani 0.50 1 d PDU A 2
H33' H 1.1723 0.8633 1.0388 0.035 Uiso 0.50 1 calc PR A 2
C34' C 1.0816(7) 0.9019(3) 0.9400(7) 0.0269(18) Uani 0.50 1 d PDU A 2
H34' H 1.1578 0.9113 0.9197 0.032 Uiso 0.50 1 calc PR A 2
C35' C 0.9609(8) 0.9163(3) 0.8985(7) 0.0256(16) Uani 0.50 1 d PDU A 2
H35' H 0.9545 0.9347 0.8481 0.031 Uiso 0.50 1 calc PR A 2
C36' C 0.8469(9) 0.9038(6) 0.9315(10) 0.0272(16) Uani 0.50 1 d PDU A 2
H36' H 0.7649 0.9145 0.9048 0.033 Uiso 0.50 1 calc PR A 2
C37' C 0.7328(10) 0.8632(6) 1.0389(11) 0.043(2) Uani 0.50 1 d PDU A 2
H37D H 0.7429 0.8356 1.0673 0.064 Uiso 0.50 1 calc PR A 2
H37E H 0.6605 0.8627 0.9881 0.064 Uiso 0.50 1 calc PR A 2
H37F H 0.7152 0.8839 1.0837 0.064 Uiso 0.50 1 calc PR A 2
N1 N 0.7560(2) 0.87907(7) 0.69362(15) 0.0232(5) Uani 1 1 d . . .
N2 N 0.9522(2) 0.89066(8) 0.67846(16) 0.0299(6) Uani 1 1 d . . .
N3 N 0.8863(2) 0.74167(7) 0.86210(15) 0.0245(5) Uani 1 1 d . . .
N4 N 1.0830(2) 0.75169(7) 0.84612(16) 0.0279(6) Uani 1 1 d . . .
Si1 Si 0.89773(7) 0.85017(2) 0.75178(5) 0.02369(18) Uani 1 1 d . A .
Si2 Si 0.98742(7) 0.78623(3) 0.90716(5) 0.02535(19) Uani 1 1 d . A .
Cl1 Cl 0.89103(7) 0.79817(2) 0.66528(5) 0.03461(19) Uani 1 1 d . . .
Cl2 Cl 1.05199(9) 0.76285(3) 1.04036(5) 0.0447(2) Uani 1 1 d . . .
Cl3 Cl 0.40986(8) 0.90533(2) 0.91301(5) 0.03398(18) Uani 1 1 d . . .
Cl4 Cl 0.41940(9) 1.00615(2) 0.77863(5) 0.0430(2) Uani 1 1 d . . .
Cl5 Cl 0.65651(7) 0.98848(3) 0.98962(5) 0.0392(2) Uani 1 1 d . . .
Co1 Co 0.95207(4) 0.852350(12) 0.89706(3) 0.02364(10) Uani 1 1 d . . .
Co2 Co 0.44956(4) 0.973830(12) 0.91156(2) 0.02422(10) Uani 1 1 d . . .
C1S C 0.9914(7) 0.9178(3) 1.2414(7) 0.0349(16) Uani 0.703(6) 1 d PDU B 1
C2S C 0.9141(5) 0.94691(19) 1.1901(4) 0.0308(12) Uani 0.703(6) 1 d PDU B 1
H2S H 0.8242 0.9479 1.1927 0.037 Uiso 0.703(6) 1 calc PR B 1
C3S C 0.9662(5) 0.97485(15) 1.1347(3) 0.0324(11) Uani 0.703(6) 1 d PDU B 1
H3S H 0.9115 0.9945 1.0992 0.039 Uiso 0.703(6) 1 calc PR B 1
C4S C 1.0968(7) 0.9742(3) 1.1309(7) 0.0381(16) Uani 0.703(6) 1 d PDU B 1
H4S H 1.1325 0.9931 1.0929 0.046 Uiso 0.703(6) 1 calc PR B 1
C5S C 1.1754(10) 0.9453(5) 1.1838(9) 0.044(2) Uani 0.703(6) 1 d PDU B 1
H5S H 1.2659 0.9449 1.1831 0.053 Uiso 0.703(6) 1 calc PR B 1
C6S C 1.1221(6) 0.9173(2) 1.2372(5) 0.0437(13) Uani 0.703(6) 1 d PDU B 1
H6S H 1.1762 0.8972 1.2716 0.052 Uiso 0.703(6) 1 calc PR B 1
C7S C 0.9349(7) 0.88652(17) 1.2978(3) 0.0611(18) Uani 0.703(6) 1 d PDU B 1
H7SA H 0.8457 0.8944 1.3018 0.092 Uiso 0.703(6) 1 calc PR B 1
H7SB H 0.9866 0.8857 1.3587 0.092 Uiso 0.703(6) 1 calc PR B 1
H7SC H 0.9353 0.8589 1.2697 0.092 Uiso 0.703(6) 1 calc PR B 1
C1T C 0.9581(15) 0.9255(8) 1.2380(19) 0.040(3) Uani 0.297(6) 1 d PDU B 2
C2T C 0.9583(15) 0.9554(6) 1.1708(12) 0.045(3) Uani 0.297(6) 1 d PDU B 2
H2T H 0.8797 0.9694 1.1477 0.054 Uiso 0.297(6) 1 calc PR B 2
C3T C 1.0692(19) 0.9654(7) 1.1362(18) 0.043(3) Uani 0.297(6) 1 d PDU B 2
H3T H 1.0672 0.9866 1.0916 0.052 Uiso 0.297(6) 1 calc PR B 2
C4T C 1.183(2) 0.9441(11) 1.168(2) 0.038(3) Uani 0.297(6) 1 d PDU B 2
H4T H 1.2601 0.9501 1.1445 0.045 Uiso 0.297(6) 1 calc PR B 2
C5T C 1.1823(13) 0.9135(5) 1.2346(11) 0.040(3) Uani 0.297(6) 1 d PDU B 2
H5T H 1.2597 0.8985 1.2560 0.048 Uiso 0.297(6) 1 calc PR B 2
C6T C 1.0730(14) 0.9046(4) 1.2700(9) 0.041(3) Uani 0.297(6) 1 d PDU B 2
H6T H 1.0757 0.8841 1.3162 0.049 Uiso 0.297(6) 1 calc PR B 2
C7T C 0.8398(12) 0.9155(5) 1.2780(10) 0.071(5) Uani 0.297(6) 1 d PDU B 2
H7TA H 0.7882 0.9409 1.2801 0.107 Uiso 0.297(6) 1 calc PR B 2
H7TB H 0.8659 0.9046 1.3395 0.107 Uiso 0.297(6) 1 calc PR B 2
H7TC H 0.7881 0.8945 1.2405 0.107 Uiso 0.297(6) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0318(17) 0.0288(16) 0.0203(15) -0.0096(12) 0.0062(13) -0.0108(13)
C2 0.0416(18) 0.0332(18) 0.0241(16) 0.0038(14) 0.0028(14) -0.0193(15)
C3 0.057(2) 0.0339(19) 0.0343(19) 0.0076(15) -0.0031(16) -0.0146(17)
C4 0.091(3) 0.035(2) 0.061(3) 0.0189(19) -0.015(2) -0.023(2)
C5 0.124(4) 0.059(3) 0.064(3) 0.042(2) -0.034(3) -0.047(3)
C6 0.137(4) 0.079(3) 0.032(2) 0.025(2) -0.022(2) -0.068(3)
C7 0.089(3) 0.054(2) 0.0245(19) 0.0043(17) 0.0005(18) -0.039(2)
C8 0.0179(14) 0.0259(16) 0.0301(16) 0.0031(13) 0.0038(12) -0.0012(12)
C9 0.0323(17) 0.0297(17) 0.0382(18) 0.0074(14) 0.0105(14) 0.0042(14)
C10 0.0193(15) 0.0272(16) 0.0409(18) 0.0089(14) 0.0062(13) -0.0004(12)
C11 0.0337(18) 0.044(2) 0.0324(18) 0.0003(15) -0.0004(14) -0.0083(15)
C12 0.0375(19) 0.059(2) 0.043(2) -0.0216(18) 0.0236(16) -0.0234(18)
C13 0.058(2) 0.080(3) 0.078(3) -0.042(2) 0.042(2) -0.046(2)
C14 0.0243(19) 0.104(3) 0.066(3) -0.029(3) 0.0179(18) -0.014(2)
C15 0.056(2) 0.074(3) 0.051(2) -0.022(2) 0.0362(19) -0.028(2)
C16 0.0227(15) 0.0274(16) 0.0244(15) -0.0038(13) -0.0022(12) 0.0057(13)
C17 0.0201(15) 0.0295(16) 0.0297(16) -0.0097(13) 0.0017(12) 0.0001(12)
C18 0.0441(19) 0.0377(19) 0.0278(17) -0.0075(14) -0.0015(14) 0.0089(16)
C19 0.056(2) 0.0263(17) 0.042(2) -0.0052(15) 0.0036(17) 0.0100(16)
C20 0.0364(18) 0.0272(17) 0.043(2) -0.0154(15) 0.0108(15) -0.0010(14)
C21 0.0311(17) 0.0309(17) 0.0300(16) -0.0090(13) 0.0051(13) -0.0039(13)
C22 0.0301(16) 0.0271(16) 0.0294(17) -0.0054(13) 0.0043(13) 0.0013(13)
C23 0.0239(15) 0.0243(16) 0.0275(16) -0.0005(13) 0.0015(12) 0.0001(12)
C24 0.0389(19) 0.0310(18) 0.0398(19) 0.0035(15) 0.0043(15) 0.0020(15)
C25 0.0262(16) 0.0377(19) 0.0331(17) -0.0018(14) 0.0007(13) -0.0027(14)
C26 0.0268(16) 0.0322(17) 0.0345(18) 0.0020(14) 0.0077(13) 0.0043(13)
C27 0.0182(15) 0.0395(19) 0.055(2) -0.0190(16) 0.0025(14) 0.0042(14)
C28 0.0195(16) 0.050(2) 0.077(3) -0.026(2) 0.0026(17) -0.0013(15)
C29 0.0277(18) 0.064(3) 0.061(2) -0.024(2) 0.0167(17) -0.0016(17)
C30 0.0241(17) 0.055(2) 0.075(3) -0.017(2) -0.0020(17) 0.0109(17)
C31 0.0351(12) 0.0314(15) 0.0262(14) -0.0156(10) 0.0076(11) -0.0003(12)
C32 0.040(2) 0.022(4) 0.019(3) -0.006(2) -0.002(2) 0.003(3)
C33 0.024(2) 0.023(5) 0.021(4) -0.008(3) -0.010(2) 0.005(3)
C34 0.028(3) 0.025(4) 0.017(4) -0.007(2) -0.006(3) 0.000(3)
C35 0.030(4) 0.023(3) 0.020(3) -0.010(2) -0.011(3) 0.005(3)
C36 0.025(3) 0.024(3) 0.033(3) -0.017(2) -0.004(3) 0.005(3)
C37 0.058(5) 0.061(8) 0.040(6) -0.027(4) 0.021(5) -0.026(6)
C31' 0.0351(12) 0.0314(15) 0.0262(14) -0.0156(10) 0.0076(11) -0.0003(12)
C32' 0.044(2) 0.022(4) 0.021(3) -0.011(2) 0.001(3) 0.003(3)
C33' 0.030(2) 0.026(5) 0.027(4) -0.013(3) -0.008(3) 0.006(3)
C34' 0.022(3) 0.026(4) 0.030(5) -0.013(3) -0.003(3) -0.002(3)
C35' 0.028(4) 0.021(3) 0.025(3) -0.009(2) -0.004(3) 0.001(4)
C36' 0.023(3) 0.025(3) 0.031(3) -0.013(2) -0.001(3) 0.005(3)
C37' 0.047(3) 0.052(6) 0.033(6) -0.012(4) 0.017(4) -0.001(4)
N1 0.0233(12) 0.0192(12) 0.0277(13) 0.0007(10) 0.0060(10) -0.0035(10)
N2 0.0250(14) 0.0385(15) 0.0282(14) -0.0087(11) 0.0101(11) -0.0101(11)
N3 0.0213(12) 0.0244(13) 0.0269(13) -0.0081(10) 0.0009(10) 0.0013(10)
N4 0.0198(12) 0.0281(14) 0.0339(14) -0.0138(11) -0.0015(10) 0.0033(11)
Si1 0.0196(4) 0.0263(4) 0.0248(4) -0.0090(3) 0.0028(3) -0.0011(3)
Si2 0.0223(4) 0.0274(4) 0.0244(4) -0.0112(3) -0.0015(3) 0.0035(3)
Cl1 0.0420(4) 0.0313(4) 0.0274(4) -0.0135(3) -0.0032(3) 0.0070(3)
Cl2 0.0631(6) 0.0363(5) 0.0281(4) -0.0087(4) -0.0114(4) 0.0128(4)
Cl3 0.0498(5) 0.0241(4) 0.0279(4) 0.0044(3) 0.0062(3) -0.0049(3)
Cl4 0.0747(6) 0.0229(4) 0.0289(4) 0.0058(3) 0.0012(4) 0.0037(4)
Cl5 0.0221(4) 0.0495(5) 0.0455(5) -0.0173(4) 0.0044(3) 0.0056(3)
Co1 0.0201(2) 0.0261(2) 0.0242(2) -0.01176(17) 0.00202(15) 0.00110(16)
Co2 0.0285(2) 0.0209(2) 0.0222(2) -0.00024(16) 0.00110(16) 0.00179(17)
C1S 0.048(4) 0.030(4) 0.025(3) -0.005(2) 0.003(3) 0.006(3)
C2S 0.034(3) 0.025(3) 0.035(3) -0.009(2) 0.008(2) 0.005(2)
C3S 0.038(3) 0.024(3) 0.032(3) -0.0050(19) -0.001(2) -0.001(2)
C4S 0.043(3) 0.034(4) 0.039(3) -0.016(3) 0.011(3) -0.010(3)
C5S 0.034(3) 0.047(4) 0.051(6) -0.022(4) 0.008(3) 0.005(2)
C6S 0.044(3) 0.047(3) 0.037(3) -0.008(2) -0.005(3) 0.018(3)
C7S 0.103(5) 0.048(3) 0.037(3) 0.000(2) 0.024(3) -0.006(3)
C1T 0.038(5) 0.041(8) 0.038(6) -0.015(5) 0.003(6) -0.001(5)
C2T 0.049(5) 0.042(7) 0.043(7) -0.012(5) 0.001(5) 0.006(6)
C3T 0.058(7) 0.034(7) 0.035(6) -0.013(5) 0.002(6) -0.008(6)
C4T 0.048(5) 0.040(7) 0.026(7) -0.016(5) 0.007(5) -0.010(5)
C5T 0.041(5) 0.044(6) 0.037(6) -0.009(4) 0.012(6) -0.002(6)
C6T 0.042(5) 0.045(6) 0.037(6) -0.006(4) 0.013(5) 0.003(5)
C7T 0.048(6) 0.110(12) 0.062(9) -0.002(8) 0.025(6) 0.014(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.338(4) . ?
C1 N1 1.342(3) . ?
C1 C2 1.480(4) . ?
C1 Si1 2.310(3) . ?
C2 C3 1.384(4) . ?
C2 C7 1.387(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.383(6) . ?
C5 C6 1.374(7) . ?
C6 C7 1.379(6) . ?
C8 N1 1.487(3) . ?
C8 C10 1.522(4) . ?
C8 C11 1.524(4) . ?
C8 C9 1.527(4) . ?
C12 N2 1.495(4) . ?
C12 C14 1.517(5) . ?
C12 C15 1.523(5) . ?
C12 C13 1.525(5) . ?
C16 N3 1.334(3) . ?
C16 N4 1.343(4) . ?
C16 C17 1.495(4) . ?
C16 Si2 2.297(3) . ?
C17 C18 1.386(4) . ?
C17 C22 1.387(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.388(4) . ?
C23 N3 1.484(4) . ?
C23 C26 1.528(4) . ?
C23 C25 1.530(4) . ?
C23 C24 1.530(4) . ?
C27 N4 1.489(4) . ?
C27 C29 1.526(5) . ?
C27 C30 1.532(5) . ?
C27 C28 1.533(4) . ?
C31 C36 1.377(9) . ?
C31 C32 1.454(9) . ?
C31 C37 1.505(9) . ?
C31 Co1 2.155(3) . ?
C32 C33 1.426(9) . ?
C32 Co1 2.067(17) . ?
C33 C34 1.365(9) . ?
C33 Co1 2.103(9) . ?
C34 C35 1.418(9) . ?
C34 Co1 2.145(9) . ?
C35 C36 1.388(9) . ?
C35 Co1 2.151(11) . ?
C36 Co1 2.153(18) . ?
C32' C33' 1.407(9) . ?
C32' Co1 2.166(16) . ?
C33' C34' 1.390(9) . ?
C33' Co1 2.156(10) . ?
C34' C35' 1.391(9) . ?
C34' Co1 2.116(9) . ?
C35' C36' 1.426(9) . ?
C35' Co1 2.051(11) . ?
C36' Co1 2.093(19) . ?
N1 Si1 1.840(2) . ?
N2 Si1 1.850(3) . ?
N3 Si2 1.837(2) . ?
N4 Si2 1.835(2) . ?
Si1 Cl1 2.1031(11) . ?
Si1 Co1 2.1553(9) . ?
Si2 Cl2 2.1313(12) . ?
Si2 Co1 2.1501(10) . ?
Cl3 Co2 2.2329(9) . ?
Cl4 Co2 2.2185(9) . ?
Cl5 Co2 2.3311(9) 3_677 ?
Cl5 Co2 2.3320(9) . ?
Co2 Cl5 2.3311(9) 3_677 ?
C1S C2S 1.379(7) . ?
C1S C6S 1.382(8) . ?
C1S C7S 1.496(7) . ?
C2S C3S 1.393(7) . ?
C3S C4S 1.379(9) . ?
C4S C5S 1.393(12) . ?
C5S C6S 1.381(12) . ?
C1T C2T 1.387(14) . ?
C1T C6T 1.391(14) . ?
C1T C7T 1.500(13) . ?
C2T C3T 1.388(16) . ?
C3T C4T 1.39(2) . ?
C4T C5T 1.40(2) . ?
C5T C6T 1.370(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.9(2) . . ?
N2 C1 C2 127.7(3) . . ?
N1 C1 C2 126.4(3) . . ?
N2 C1 Si1 53.20(15) . . ?
N1 C1 Si1 52.78(14) . . ?
C2 C1 Si1 176.7(2) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.2(3) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 119.3(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 C2 119.8(4) . . ?
N1 C8 C10 105.9(2) . . ?
N1 C8 C11 110.1(2) . . ?
C10 C8 C11 109.1(2) . . ?
N1 C8 C9 111.4(2) . . ?
C10 C8 C9 109.7(2) . . ?
C11 C8 C9 110.5(2) . . ?
N2 C12 C14 105.4(3) . . ?
N2 C12 C15 110.0(3) . . ?
C14 C12 C15 109.4(3) . . ?
N2 C12 C13 110.3(3) . . ?
C14 C12 C13 110.6(3) . . ?
C15 C12 C13 111.0(3) . . ?
N3 C16 N4 106.1(2) . . ?
N3 C16 C17 127.3(3) . . ?
N4 C16 C17 126.5(2) . . ?
N3 C16 Si2 53.08(14) . . ?
N4 C16 Si2 53.02(14) . . ?
C17 C16 Si2 178.9(2) . . ?
C18 C17 C22 119.6(3) . . ?
C18 C17 C16 120.2(3) . . ?
C22 C17 C16 120.2(3) . . ?
C17 C18 C19 120.0(3) . . ?
C20 C19 C18 119.9(3) . . ?
C19 C20 C21 120.5(3) . . ?
C20 C21 C22 119.8(3) . . ?
C17 C22 C21 120.2(3) . . ?
N3 C23 C26 105.7(2) . . ?
N3 C23 C25 111.1(2) . . ?
C26 C23 C25 110.3(2) . . ?
N3 C23 C24 110.8(2) . . ?
C26 C23 C24 108.3(2) . . ?
C25 C23 C24 110.5(2) . . ?
N4 C27 C29 111.0(2) . . ?
N4 C27 C30 109.5(3) . . ?
C29 C27 C30 111.2(3) . . ?
N4 C27 C28 105.6(2) . . ?
C29 C27 C28 110.3(3) . . ?
C30 C27 C28 109.0(3) . . ?
C36 C31 C32 116.7(6) . . ?
C36 C31 C37 124.5(7) . . ?
C32 C31 C37 118.7(6) . . ?
C36 C31 Co1 71.3(8) . . ?
C32 C31 Co1 66.6(7) . . ?
C37 C31 Co1 133.1(9) . . ?
C33 C32 C31 121.9(7) . . ?
C33 C32 Co1 71.4(6) . . ?
C31 C32 Co1 73.1(6) . . ?
C34 C33 C32 118.3(6) . . ?
C34 C33 Co1 72.9(5) . . ?
C32 C33 Co1 68.6(7) . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 Co1 69.6(5) . . ?
C35 C34 Co1 71.0(6) . . ?
C36 C35 C34 121.4(7) . . ?
C36 C35 Co1 71.3(8) . . ?
C34 C35 Co1 70.5(5) . . ?
C31 C36 C35 121.3(7) . . ?
C31 C36 Co1 71.4(6) . . ?
C35 C36 Co1 71.1(7) . . ?
C33' C32' Co1 70.6(6) . . ?
C34' C33' C32' 120.3(7) . . ?
C34' C33' Co1 69.5(5) . . ?
C32' C33' Co1 71.4(7) . . ?
C33' C34' C35' 119.7(6) . . ?
C33' C34' Co1 72.5(5) . . ?
C35' C34' Co1 68.0(5) . . ?
C34' C35' C36' 120.2(7) . . ?
C34' C35' Co1 73.1(5) . . ?
C36' C35' Co1 71.5(8) . . ?
C35' C36' Co1 68.3(7) . . ?
C1 N1 C8 129.9(2) . . ?
C1 N1 Si1 91.73(18) . . ?
C8 N1 Si1 138.32(18) . . ?
C1 N2 C12 130.4(3) . . ?
C1 N2 Si1 91.41(17) . . ?
C12 N2 Si1 138.2(2) . . ?
C16 N3 C23 131.1(2) . . ?
C16 N3 Si2 91.42(17) . . ?
C23 N3 Si2 137.07(18) . . ?
C16 N4 C27 131.3(2) . . ?
C16 N4 Si2 91.22(17) . . ?
C27 N4 Si2 136.76(19) . . ?
N1 Si1 N2 70.86(11) . . ?
N1 Si1 Cl1 99.55(8) . . ?
N2 Si1 Cl1 99.84(8) . . ?
N1 Si1 Co1 121.11(8) . . ?
N2 Si1 Co1 121.37(8) . . ?
Cl1 Si1 Co1 128.54(5) . . ?
N1 Si1 C1 35.49(10) . . ?
N2 Si1 C1 35.39(10) . . ?
Cl1 Si1 C1 102.87(8) . . ?
Co1 Si1 C1 128.58(8) . . ?
N4 Si2 N3 71.27(10) . . ?
N4 Si2 Cl2 98.08(9) . . ?
N3 Si2 Cl2 98.28(9) . . ?
N4 Si2 Co1 131.31(9) . . ?
N3 Si2 Co1 131.06(8) . . ?
Cl2 Si2 Co1 115.81(4) . . ?
N4 Si2 C16 35.76(10) . . ?
N3 Si2 C16 35.50(10) . . ?
Cl2 Si2 C16 100.09(8) . . ?
Co1 Si2 C16 144.10(8) . . ?
Co2 Cl5 Co2 85.39(3) 3_677 . ?
C35' Co1 C32 76.0(5) . . ?
C35' Co1 C36' 40.2(3) . . ?
C32 Co1 C36' 67.1(5) . . ?
C35' Co1 C33 57.5(3) . . ?
C32 Co1 C33 40.0(3) . . ?
C36' Co1 C33 77.0(5) . . ?
C35' Co1 C34' 38.9(3) . . ?
C32 Co1 C34' 60.5(4) . . ?
C36' Co1 C34' 70.9(4) . . ?
C33 Co1 C34' 24.2(3) . . ?
C35' Co1 C34 25.8(3) . . ?
C32 Co1 C34 69.4(4) . . ?
C36' Co1 C34 62.3(4) . . ?
C33 Co1 C34 37.5(2) . . ?
C34' Co1 C34 14.4(3) . . ?
C35' Co1 Si2 167.4(2) . . ?
C32 Co1 Si2 98.7(4) . . ?
C36' Co1 Si2 148.1(2) . . ?
C33 Co1 Si2 111.2(2) . . ?
C34' Co1 Si2 128.5(2) . . ?
C34 Co1 Si2 141.7(2) . . ?
C35' Co1 C35 12.8(3) . . ?
C32 Co1 C35 81.6(4) . . ?
C36' Co1 C35 32.0(4) . . ?
C33 Co1 C35 69.1(3) . . ?
C34' Co1 C35 51.7(3) . . ?
C34 Co1 C35 38.5(3) . . ?
Si2 Co1 C35 179.7(3) . . ?
C35' Co1 C36 46.9(4) . . ?
C32 Co1 C36 69.7(5) . . ?
C36' Co1 C36 7.2(7) . . ?
C33 Co1 C36 83.3(5) . . ?
C34' Co1 C36 78.1(5) . . ?
C34 Co1 C36 69.4(4) . . ?
Si2 Co1 C36 142.4(3) . . ?
C35 Co1 C36 37.6(3) . . ?
C35' Co1 C31 71.4(3) . . ?
C32 Co1 C31 40.2(3) . . ?
C36' Co1 C31 39.0(3) . . ?
C33 Co1 C31 72.5(3) . . ?
C34' Co1 C31 82.8(3) . . ?
C34 Co1 C31 82.8(3) . . ?
Si2 Co1 C31 112.02(9) . . ?
C35 Co1 C31 68.1(3) . . ?
C36 Co1 C31 37.3(3) . . ?
C35' Co1 Si1 92.7(3) . . ?
C32 Co1 Si1 168.3(4) . . ?
C36' Co1 Si1 102.3(4) . . ?
C33 Co1 Si1 135.0(2) . . ?
C34' Co1 Si1 112.2(3) . . ?
C34 Co1 Si1 101.7(2) . . ?
Si2 Co1 Si1 92.99(3) . . ?
C35 Co1 Si1 86.7(3) . . ?
C36 Co1 Si1 100.5(4) . . ?
C31 Co1 Si1 133.38(9) . . ?
Cl4 Co2 Cl3 117.91(3) . . ?
Cl4 Co2 Cl5 108.47(4) . 3_677 ?
Cl3 Co2 Cl5 113.12(3) . 3_677 ?
Cl4 Co2 Cl5 109.64(4) . . ?
Cl3 Co2 Cl5 110.60(3) . . ?
Cl5 Co2 Cl5 94.61(3) 3_677 . ?
C2S C1S C6S 118.5(6) . . ?
C2S C1S C7S 121.0(6) . . ?
C6S C1S C7S 120.4(6) . . ?
C1S C2S C3S 120.9(5) . . ?
C4S C3S C2S 120.3(5) . . ?
C3S C4S C5S 118.9(7) . . ?
C6S C5S C4S 120.1(8) . . ?
C5S C6S C1S 121.3(6) . . ?
C2T C1T C6T 118.4(12) . . ?
C2T C1T C7T 122.6(15) . . ?
C6T C1T C7T 119.0(14) . . ?
C1T C2T C3T 122.2(14) . . ?
C4T C3T C2T 119.1(17) . . ?
C3T C4T C5T 118.6(18) . . ?
C6T C5T C4T 121.9(14) . . ?
C5T C6T C1T 119.8(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -89.9(4) . . . . ?
N1 C1 C2 C3 87.9(4) . . . . ?
Si1 C1 C2 C3 14(4) . . . . ?
N2 C1 C2 C7 93.0(4) . . . . ?
N1 C1 C2 C7 -89.1(4) . . . . ?
Si1 C1 C2 C7 -163(4) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -175.7(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C1 C2 C7 C6 176.4(4) . . . . ?
N3 C16 C17 C18 -90.0(4) . . . . ?
N4 C16 C17 C18 91.6(4) . . . . ?
Si2 C16 C17 C18 159(10) . . . . ?
N3 C16 C17 C22 90.9(4) . . . . ?
N4 C16 C17 C22 -87.6(4) . . . . ?
Si2 C16 C17 C22 -21(11) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
C16 C17 C18 C19 -179.4(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C16 C17 C22 C21 178.6(3) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C37 C31 C32 C33 -177.8(14) . . . . ?
Co1 C31 C32 C33 54.4(12) . . . . ?
C36 C31 C32 Co1 -52.5(12) . . . . ?
C37 C31 C32 Co1 127.8(10) . . . . ?
C31 C32 C33 C34 0.0(19) . . . . ?
Co1 C32 C33 C34 55.3(9) . . . . ?
C31 C32 C33 Co1 -55.2(12) . . . . ?
C32 C33 C34 C35 -1.4(15) . . . . ?
Co1 C33 C34 C35 51.8(9) . . . . ?
C32 C33 C34 Co1 -53.2(10) . . . . ?
C33 C34 C35 C36 0.9(16) . . . . ?
Co1 C34 C35 C36 52.0(12) . . . . ?
C33 C34 C35 Co1 -51.1(8) . . . . ?
C32 C31 C36 C35 -3(2) . . . . ?
C37 C31 C36 C35 177.2(14) . . . . ?
Co1 C31 C36 C35 -52.8(14) . . . . ?
C32 C31 C36 Co1 50.2(11) . . . . ?
C37 C31 C36 Co1 -130.0(12) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
Co1 C35 C36 C31 52.9(14) . . . . ?
C34 C35 C36 Co1 -51.7(10) . . . . ?
Co1 C32' C33' C34' 51.3(9) . . . . ?
C32' C33' C34' C35' -1.3(15) . . . . ?
Co1 C33' C34' C35' 50.8(8) . . . . ?
C32' C33' C34' Co1 -52.1(10) . . . . ?
C33' C34' C35' C36' 2.9(16) . . . . ?
Co1 C34' C35' C36' 55.8(11) . . . . ?
C33' C34' C35' Co1 -52.9(8) . . . . ?
C34' C35' C36' Co1 -56.6(10) . . . . ?
N2 C1 N1 C8 -174.6(3) . . . . ?
C2 C1 N1 C8 7.1(4) . . . . ?
Si1 C1 N1 C8 -176.8(3) . . . . ?
N2 C1 N1 Si1 2.2(2) . . . . ?
C2 C1 N1 Si1 -176.0(3) . . . . ?
C10 C8 N1 C1 -176.5(3) . . . . ?
C11 C8 N1 C1 65.7(4) . . . . ?
C9 C8 N1 C1 -57.3(4) . . . . ?
C10 C8 N1 Si1 8.2(4) . . . . ?
C11 C8 N1 Si1 -109.6(3) . . . . ?
C9 C8 N1 Si1 127.5(3) . . . . ?
N1 C1 N2 C12 176.4(3) . . . . ?
C2 C1 N2 C12 -5.4(5) . . . . ?
Si1 C1 N2 C12 178.6(3) . . . . ?
N1 C1 N2 Si1 -2.2(2) . . . . ?
C2 C1 N2 Si1 176.0(3) . . . . ?
C14 C12 N2 C1 -174.6(3) . . . . ?
C15 C12 N2 C1 -56.7(4) . . . . ?
C13 C12 N2 C1 66.0(4) . . . . ?
C14 C12 N2 Si1 3.4(4) . . . . ?
C15 C12 N2 Si1 121.3(3) . . . . ?
C13 C12 N2 Si1 -116.0(4) . . . . ?
N4 C16 N3 C23 -173.4(3) . . . . ?
C17 C16 N3 C23 7.9(5) . . . . ?
Si2 C16 N3 C23 -173.4(3) . . . . ?
N4 C16 N3 Si2 0.0(2) . . . . ?
C17 C16 N3 Si2 -178.7(3) . . . . ?
C26 C23 N3 C16 178.3(3) . . . . ?
C25 C23 N3 C16 -62.1(4) . . . . ?
C24 C23 N3 C16 61.2(4) . . . . ?
C26 C23 N3 Si2 8.0(4) . . . . ?
C25 C23 N3 Si2 127.7(3) . . . . ?
C24 C23 N3 Si2 -109.1(3) . . . . ?
N3 C16 N4 C27 171.0(3) . . . . ?
C17 C16 N4 C27 -10.2(5) . . . . ?
Si2 C16 N4 C27 171.1(4) . . . . ?
N3 C16 N4 Si2 0.0(2) . . . . ?
C17 C16 N4 Si2 178.7(3) . . . . ?
C29 C27 N4 C16 63.2(4) . . . . ?
C30 C27 N4 C16 -60.0(4) . . . . ?
C28 C27 N4 C16 -177.2(3) . . . . ?
C29 C27 N4 Si2 -129.9(3) . . . . ?
C30 C27 N4 Si2 106.9(3) . . . . ?
C28 C27 N4 Si2 -10.3(4) . . . . ?
C1 N1 Si1 N2 -1.63(16) . . . . ?
C8 N1 Si1 N2 174.7(3) . . . . ?
C1 N1 Si1 Cl1 -98.81(15) . . . . ?
C8 N1 Si1 Cl1 77.5(3) . . . . ?
C1 N1 Si1 Co1 114.10(15) . . . . ?
C8 N1 Si1 Co1 -69.5(3) . . . . ?
C8 N1 Si1 C1 176.3(4) . . . . ?
C1 N2 Si1 N1 1.63(16) . . . . ?
C12 N2 Si1 N1 -176.8(3) . . . . ?
C1 N2 Si1 Cl1 98.41(16) . . . . ?
C12 N2 Si1 Cl1 -80.0(3) . . . . ?
C1 N2 Si1 Co1 -113.76(15) . . . . ?
C12 N2 Si1 Co1 67.8(3) . . . . ?
C12 N2 Si1 C1 -178.5(4) . . . . ?
N2 C1 Si1 N1 -177.3(3) . . . . ?
C2 C1 Si1 N1 76(4) . . . . ?
N1 C1 Si1 N2 177.3(3) . . . . ?
C2 C1 Si1 N2 -106(4) . . . . ?
N2 C1 Si1 Cl1 -88.91(16) . . . . ?
N1 C1 Si1 Cl1 88.43(16) . . . . ?
C2 C1 Si1 Cl1 165(4) . . . . ?
N2 C1 Si1 Co1 91.54(17) . . . . ?
N1 C1 Si1 Co1 -91.12(17) . . . . ?
C2 C1 Si1 Co1 -15(4) . . . . ?
C16 N4 Si2 N3 0.02(16) . . . . ?
C27 N4 Si2 N3 -170.2(3) . . . . ?
C16 N4 Si2 Cl2 96.07(16) . . . . ?
C27 N4 Si2 Cl2 -74.1(3) . . . . ?
C16 N4 Si2 Co1 -128.69(15) . . . . ?
C27 N4 Si2 Co1 61.1(3) . . . . ?
C27 N4 Si2 C16 -170.2(4) . . . . ?
C16 N3 Si2 N4 -0.02(17) . . . . ?
C23 N3 Si2 N4 172.7(3) . . . . ?
C16 N3 Si2 Cl2 -95.79(16) . . . . ?
C23 N3 Si2 Cl2 76.9(3) . . . . ?
C16 N3 Si2 Co1 128.96(15) . . . . ?
C23 N3 Si2 Co1 -58.4(3) . . . . ?
C23 N3 Si2 C16 172.7(4) . . . . ?
N3 C16 Si2 N4 180.0(3) . . . . ?
C17 C16 Si2 N4 -68(10) . . . . ?
N4 C16 Si2 N3 -180.0(3) . . . . ?
C17 C16 Si2 N3 112(10) . . . . ?
N3 C16 Si2 Cl2 90.14(17) . . . . ?
N4 C16 Si2 Cl2 -89.84(17) . . . . ?
C17 C16 Si2 Cl2 -158(10) . . . . ?
N3 C16 Si2 Co1 -89.6(2) . . . . ?
N4 C16 Si2 Co1 90.5(2) . . . . ?
C17 C16 Si2 Co1 23(10) . . . . ?
C34' C35' Co1 C32 60.1(6) . . . . ?
C36' C35' Co1 C32 -71.0(7) . . . . ?
C34' C35' Co1 C36' 131.1(8) . . . . ?
C34' C35' Co1 C33 21.2(5) . . . . ?
C36' C35' Co1 C33 -109.9(7) . . . . ?
C36' C35' Co1 C34' -131.1(8) . . . . ?
C34' C35' Co1 C34 -11.2(9) . . . . ?
C36' C35' Co1 C34 -142.3(11) . . . . ?
C34' C35' Co1 Si2 -6.2(16) . . . . ?
C36' C35' Co1 Si2 -137.3(13) . . . . ?
C34' C35' Co1 C35 175(3) . . . . ?
C36' C35' Co1 C35 44(2) . . . . ?
C34' C35' Co1 C36 135.2(9) . . . . ?
C36' C35' Co1 C36 4.1(11) . . . . ?
C34' C35' Co1 C31 101.9(5) . . . . ?
C36' C35' Co1 C31 -29.2(6) . . . . ?
C34' C35' Co1 Si1 -122.9(5) . . . . ?
C36' C35' Co1 Si1 106.0(6) . . . . ?
C33 C32 Co1 C35' -55.6(5) . . . . ?
C31 C32 Co1 C35' 77.7(5) . . . . ?
C33 C32 Co1 C36' -97.1(6) . . . . ?
C31 C32 Co1 C36' 36.1(5) . . . . ?
C31 C32 Co1 C33 133.2(8) . . . . ?
C33 C32 Co1 C34' -16.8(5) . . . . ?
C31 C32 Co1 C34' 116.4(6) . . . . ?
C33 C32 Co1 C34 -29.5(5) . . . . ?
C31 C32 Co1 C34 103.8(6) . . . . ?
C33 C32 Co1 Si2 112.8(5) . . . . ?
C31 C32 Co1 Si2 -114.0(4) . . . . ?
C33 C32 Co1 C35 -67.4(5) . . . . ?
C31 C32 Co1 C35 65.9(5) . . . . ?
C33 C32 Co1 C36 -104.3(6) . . . . ?
C31 C32 Co1 C36 28.9(5) . . . . ?
C33 C32 Co1 C31 -133.2(8) . . . . ?
C33 C32 Co1 Si1 -70.8(13) . . . . ?
C31 C32 Co1 Si1 62.4(13) . . . . ?
C35' C36' Co1 C32 95.3(7) . . . . ?
C35' C36' Co1 C33 54.4(6) . . . . ?
C35' C36' Co1 C34' 30.1(5) . . . . ?
C35' C36' Co1 C34 17.5(5) . . . . ?
C35' C36' Co1 Si2 163.8(5) . . . . ?
C35' C36' Co1 C35 -16.8(8) . . . . ?
C35' C36' Co1 C36 -155(5) . . . . ?
C35' C36' Co1 C31 132.6(9) . . . . ?
C35' C36' Co1 Si1 -79.4(6) . . . . ?
C34 C33 Co1 C35' -22.5(6) . . . . ?
C32 C33 Co1 C35' 108.3(7) . . . . ?
C34 C33 Co1 C32 -130.8(8) . . . . ?
C34 C33 Co1 C36' -61.1(5) . . . . ?
C32 C33 Co1 C36' 69.8(6) . . . . ?
C34 C33 Co1 C34' 11.2(9) . . . . ?
C32 C33 Co1 C34' 142.0(11) . . . . ?
C32 C33 Co1 C34 130.8(8) . . . . ?
C34 C33 Co1 Si2 151.3(4) . . . . ?
C32 C33 Co1 Si2 -77.9(6) . . . . ?
C34 C33 Co1 C35 -28.6(5) . . . . ?
C32 C33 Co1 C35 102.2(6) . . . . ?
C34 C33 Co1 C36 -64.6(5) . . . . ?
C32 C33 Co1 C36 66.2(6) . . . . ?
C34 C33 Co1 C31 -101.3(5) . . . . ?
C32 C33 Co1 C31 29.6(5) . . . . ?
C34 C33 Co1 Si1 33.4(6) . . . . ?
C32 C33 Co1 Si1 164.3(5) . . . . ?
C33' C34' Co1 C35' 133.4(7) . . . . ?
C33' C34' Co1 C32 28.5(6) . . . . ?
C35' C34' Co1 C32 -104.9(6) . . . . ?
C33' C34' Co1 C36' 102.4(6) . . . . ?
C35' C34' Co1 C36' -31.0(5) . . . . ?
C33' C34' Co1 C33 1.5(10) . . . . ?
C35' C34' Co1 C33 -131.9(11) . . . . ?
C33' C34' Co1 C34 153(2) . . . . ?
C35' C34' Co1 C34 19.8(17) . . . . ?
C33' C34' Co1 Si2 -48.3(6) . . . . ?
C35' C34' Co1 Si2 178.3(4) . . . . ?
C33' C34' Co1 C35 131.9(7) . . . . ?
C35' C34' Co1 C35 -1.5(7) . . . . ?
C33' C34' Co1 C36 101.7(6) . . . . ?
C35' C34' Co1 C36 -31.7(6) . . . . ?
C33' C34' Co1 C31 64.2(5) . . . . ?
C35' C34' Co1 C31 -69.2(5) . . . . ?
C33' C34' Co1 Si1 -161.7(4) . . . . ?
C35' C34' Co1 Si1 64.9(5) . . . . ?
C33 C34 Co1 C35' 132.0(11) . . . . ?
C35 C34 Co1 C35' -2.1(11) . . . . ?
C33 C34 Co1 C32 31.3(5) . . . . ?
C35 C34 Co1 C32 -102.8(6) . . . . ?
C33 C34 Co1 C36' 105.5(6) . . . . ?
C35 C34 Co1 C36' -28.6(7) . . . . ?
C35 C34 Co1 C33 -134.1(7) . . . . ?
C33 C34 Co1 C34' -18.6(17) . . . . ?
C35 C34 Co1 C34' -153(2) . . . . ?
C33 C34 Co1 Si2 -46.2(6) . . . . ?
C35 C34 Co1 Si2 179.7(4) . . . . ?
C33 C34 Co1 C35 134.1(7) . . . . ?
C33 C34 Co1 C36 106.5(6) . . . . ?
C35 C34 Co1 C36 -27.6(5) . . . . ?
C33 C34 Co1 C31 70.5(5) . . . . ?
C35 C34 Co1 C31 -63.6(5) . . . . ?
C33 C34 Co1 Si1 -156.6(5) . . . . ?
C35 C34 Co1 Si1 69.3(5) . . . . ?
N4 Si2 Co1 C35' -66.8(13) . . . . ?
N3 Si2 Co1 C35' -168.2(13) . . . . ?
Cl2 Si2 Co1 C35' 62.5(13) . . . . ?
C16 Si2 Co1 C35' -117.9(13) . . . . ?
N4 Si2 Co1 C32 -130.8(3) . . . . ?
N3 Si2 Co1 C32 127.7(3) . . . . ?
Cl2 Si2 Co1 C32 -1.6(2) . . . . ?
C16 Si2 Co1 C32 178.1(3) . . . . ?
N4 Si2 Co1 C36' 169.1(8) . . . . ?
N3 Si2 Co1 C36' 67.7(8) . . . . ?
Cl2 Si2 Co1 C36' -61.6(8) . . . . ?
C16 Si2 Co1 C36' 118.0(8) . . . . ?
N4 Si2 Co1 C33 -91.4(3) . . . . ?
N3 Si2 Co1 C33 167.2(3) . . . . ?
Cl2 Si2 Co1 C33 37.9(3) . . . . ?
C16 Si2 Co1 C33 -142.4(3) . . . . ?
N4 Si2 Co1 C34' -71.8(4) . . . . ?
N3 Si2 Co1 C34' -173.2(4) . . . . ?
Cl2 Si2 Co1 C34' 57.5(3) . . . . ?
C16 Si2 Co1 C34' -122.8(4) . . . . ?
N4 Si2 Co1 C34 -63.3(4) . . . . ?
N3 Si2 Co1 C34 -164.7(4) . . . . ?
Cl2 Si2 Co1 C34 66.0(4) . . . . ?
C16 Si2 Co1 C34 -114.3(4) . . . . ?
N4 Si2 Co1 C35 73(56) . . . . ?
N3 Si2 Co1 C35 -29(56) . . . . ?
Cl2 Si2 Co1 C35 -158(73) . . . . ?
C16 Si2 Co1 C35 21(56) . . . . ?
N4 Si2 Co1 C36 161.4(7) . . . . ?
N3 Si2 Co1 C36 59.9(7) . . . . ?
Cl2 Si2 Co1 C36 -69.4(7) . . . . ?
C16 Si2 Co1 C36 110.3(7) . . . . ?
N4 Si2 Co1 C31 -170.34(13) . . . . ?
N3 Si2 Co1 C31 88.22(14) . . . . ?
Cl2 Si2 Co1 C31 -41.08(10) . . . . ?
C16 Si2 Co1 C31 138.58(16) . . . . ?
N4 Si2 Co1 Si1 49.92(11) . . . . ?
N3 Si2 Co1 Si1 -51.52(11) . . . . ?
Cl2 Si2 Co1 Si1 179.18(5) . . . . ?
C16 Si2 Co1 Si1 -1.16(14) . . . . ?
C36 C35 Co1 C35' -131(2) . . . . ?
C34 C35 Co1 C35' 4(2) . . . . ?
C36 C35 Co1 C32 -67.4(7) . . . . ?
C34 C35 Co1 C32 67.3(5) . . . . ?
C36 C35 Co1 C36' -7.8(14) . . . . ?
C34 C35 Co1 C36' 126.9(12) . . . . ?
C36 C35 Co1 C33 -106.8(7) . . . . ?
C34 C35 Co1 C33 27.9(4) . . . . ?
C36 C35 Co1 C34' -126.3(8) . . . . ?
C34 C35 Co1 C34' 8.4(6) . . . . ?
C36 C35 Co1 C34 -134.7(8) . . . . ?
C36 C35 Co1 Si2 89(55) . . . . ?
C34 C35 Co1 Si2 -136(55) . . . . ?
C34 C35 Co1 C36 134.7(8) . . . . ?
C36 C35 Co1 C31 -28.0(7) . . . . ?
C34 C35 Co1 C31 106.7(5) . . . . ?
C36 C35 Co1 Si1 111.9(7) . . . . ?
C34 C35 Co1 Si1 -113.4(5) . . . . ?
C31 C36 Co1 C35' -120.7(10) . . . . ?
C35 C36 Co1 C35' 13.4(6) . . . . ?
C31 C36 Co1 C32 -31.0(5) . . . . ?
C35 C36 Co1 C32 103.0(7) . . . . ?
C31 C36 Co1 C36' -99(5) . . . . ?
C35 C36 Co1 C36' 35(4) . . . . ?
C31 C36 Co1 C33 -69.8(6) . . . . ?
C35 C36 Co1 C33 64.2(6) . . . . ?
C31 C36 Co1 C34' -93.8(6) . . . . ?
C35 C36 Co1 C34' 40.3(6) . . . . ?
C31 C36 Co1 C34 -105.8(7) . . . . ?
C35 C36 Co1 C34 28.2(5) . . . . ?
C31 C36 Co1 Si2 46.5(10) . . . . ?
C35 C36 Co1 Si2 -179.5(4) . . . . ?
C31 C36 Co1 C35 -134.0(10) . . . . ?
C35 C36 Co1 C31 134.0(10) . . . . ?
C31 C36 Co1 Si1 155.5(5) . . . . ?
C35 C36 Co1 Si1 -70.4(6) . . . . ?
C36 C31 Co1 C35' 41.5(7) . . . . ?
C32 C31 Co1 C35' -90.1(6) . . . . ?
C37 C31 Co1 C35' 161.6(8) . . . . ?
C36 C31 Co1 C32 131.6(9) . . . . ?
C37 C31 Co1 C32 -108.2(9) . . . . ?
C36 C31 Co1 C36' 11.4(12) . . . . ?
C32 C31 Co1 C36' -120.2(8) . . . . ?
C37 C31 Co1 C36' 131.5(10) . . . . ?
C36 C31 Co1 C33 102.2(7) . . . . ?
C32 C31 Co1 C33 -29.4(5) . . . . ?
C37 C31 Co1 C33 -137.6(8) . . . . ?
C36 C31 Co1 C34' 79.8(7) . . . . ?
C32 C31 Co1 C34' -51.8(6) . . . . ?
C37 C31 Co1 C34' -160.0(8) . . . . ?
C36 C31 Co1 C34 65.2(7) . . . . ?
C32 C31 Co1 C34 -66.4(6) . . . . ?
C37 C31 Co1 C34 -174.6(8) . . . . ?
C36 C31 Co1 Si2 -151.5(7) . . . . ?
C32 C31 Co1 Si2 76.9(5) . . . . ?
C37 C31 Co1 Si2 -31.3(7) . . . . ?
C36 C31 Co1 C35 28.2(6) . . . . ?
C32 C31 Co1 C35 -103.4(6) . . . . ?
C37 C31 Co1 C35 148.4(8) . . . . ?
C32 C31 Co1 C36 -131.6(9) . . . . ?
C37 C31 Co1 C36 120.2(10) . . . . ?
C36 C31 Co1 Si1 -34.1(7) . . . . ?
C32 C31 Co1 Si1 -165.7(5) . . . . ?
C37 C31 Co1 Si1 86.1(7) . . . . ?
N1 Si1 Co1 C35' -55.0(3) . . . . ?
N2 Si1 Co1 C35' 30.3(3) . . . . ?
Cl1 Si1 Co1 C35' 168.2(3) . . . . ?
C1 Si1 Co1 C35' -12.4(3) . . . . ?
N1 Si1 Co1 C32 -40.2(12) . . . . ?
N2 Si1 Co1 C32 45.2(12) . . . . ?
Cl1 Si1 Co1 C32 -177.0(11) . . . . ?
C1 Si1 Co1 C32 2.5(12) . . . . ?
N1 Si1 Co1 C36' -15.6(3) . . . . ?
N2 Si1 Co1 C36' 69.8(3) . . . . ?
Cl1 Si1 Co1 C36' -152.3(3) . . . . ?
C1 Si1 Co1 C36' 27.1(3) . . . . ?
N1 Si1 Co1 C33 -99.4(4) . . . . ?
N2 Si1 Co1 C33 -14.0(4) . . . . ?
Cl1 Si1 Co1 C33 123.8(3) . . . . ?
C1 Si1 Co1 C33 -56.7(4) . . . . ?
N1 Si1 Co1 C34' -89.8(3) . . . . ?
N2 Si1 Co1 C34' -4.4(3) . . . . ?
Cl1 Si1 Co1 C34' 133.5(3) . . . . ?
C1 Si1 Co1 C34' -47.1(3) . . . . ?
N1 Si1 Co1 C34 -79.4(3) . . . . ?
N2 Si1 Co1 C34 6.0(3) . . . . ?
Cl1 Si1 Co1 C34 143.9(3) . . . . ?
C1 Si1 Co1 C34 -36.7(3) . . . . ?
N1 Si1 Co1 Si2 136.21(9) . . . . ?
N2 Si1 Co1 Si2 -138.41(10) . . . . ?
Cl1 Si1 Co1 Si2 -0.54(6) . . . . ?
C1 Si1 Co1 Si2 178.90(10) . . . . ?
N1 Si1 Co1 C35 -43.7(2) . . . . ?
N2 Si1 Co1 C35 41.7(2) . . . . ?
Cl1 Si1 Co1 C35 179.6(2) . . . . ?
C1 Si1 Co1 C35 -1.0(2) . . . . ?
N1 Si1 Co1 C36 -8.5(3) . . . . ?
N2 Si1 Co1 C36 76.9(3) . . . . ?
Cl1 Si1 Co1 C36 -145.2(3) . . . . ?
C1 Si1 Co1 C36 34.2(3) . . . . ?
N1 Si1 Co1 C31 11.73(15) . . . . ?
N2 Si1 Co1 C31 97.11(15) . . . . ?
Cl1 Si1 Co1 C31 -125.02(12) . . . . ?
C1 Si1 Co1 C31 54.42(16) . . . . ?
Co2 Cl5 Co2 Cl4 111.49(4) 3_677 . . . ?
Co2 Cl5 Co2 Cl3 -116.81(4) 3_677 . . . ?
Co2 Cl5 Co2 Cl5 0.0 3_677 . . 3_677 ?
C6S C1S C2S C3S 0.6(14) . . . . ?
C7S C1S C2S C3S -177.1(7) . . . . ?
C1S C2S C3S C4S -0.7(11) . . . . ?
C2S C3S C4S C5S -0.3(14) . . . . ?
C3S C4S C5S C6S 2(2) . . . . ?
C4S C5S C6S C1S -2(2) . . . . ?
C2S C1S C6S C5S 0.7(16) . . . . ?
C7S C1S C6S C5S 178.4(11) . . . . ?
C6T C1T C2T C3T -1(4) . . . . ?
C7T C1T C2T C3T 178(2) . . . . ?
C1T C2T C3T C4T 2(4) . . . . ?
C2T C3T C4T C5T -1(5) . . . . ?
C3T C4T C5T C6T -1(4) . . . . ?
C4T C5T C6T C1T 1(3) . . . . ?
C2T C1T C6T C5T 0(4) . . . . ?
C7T C1T C6T C5T -180(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 868295'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_p21n_final
#TrackingRef 'p21n_final.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Br2 Cl2 Co N4 Si2'
_chemical_formula_sum            'C30 H46 Br2 Cl2 Co N4 Si2'
_chemical_formula_weight         808.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.568(3)
_cell_length_b                   9.504(2)
_cell_length_c                   21.378(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.95(2)
_cell_angle_gamma                90.00
_cell_volume                     3676.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.6025
_cell_measurement_theta_max      26.2475

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS-2008/2

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92551
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.27
_reflns_number_total             13567
_reflns_number_gt                11078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2011.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 2.4'
_computing_publication_material  'Mercury 2.4'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.6435P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13567
_refine_ls_number_parameters     420
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.033587(9) 0.567127(18) 0.276673(8) 0.01327(4) Uani 1 1 d D . .
Br1 Br 0.104446(9) 0.774778(17) 0.283543(8) 0.02032(4) Uani 0.9741(7) 1 d PD A
1
Cl1B Cl 0.0808(10) 0.7782(18) 0.2801(9) 0.02032(4) Uani 0.0259(7) 1 d PD A 2
Br2 Br 0.070562(9) 0.492184(19) 0.384546(7) 0.02271(4) Uani 0.9741(7) 1 d PD A
1
Cl2B Cl 0.0789(10) 0.467(2) 0.3693(7) 0.02271(4) Uani 0.0259(7) 1 d PD A 2
Si1 Si 0.032180(19) 0.54931(4) 0.174081(16) 0.01430(7) Uani 1 1 d D A .
Si2 Si -0.066208(19) 0.44279(4) 0.271416(16) 0.01416(7) Uani 1 1 d D A .
Cl1 Cl -0.01345(4) 0.38320(12) 0.11401(5) 0.02502(14) Uani 0.9741(7) 1 d PD A 1
Br1C Br -0.0265(8) 0.382(2) 0.1153(9) 0.02502(14) Uani 0.0259(7) 1 d PD A 2
Cl2 Cl -0.15453(4) 0.42626(9) 0.19046(4) 0.02458(12) Uani 0.9741(7) 1 d PD A 1
Br2C Br -0.1617(8) 0.4048(17) 0.1946(7) 0.02458(12) Uani 0.0259(7) 1 d PD A 2
N2 N 0.02296(6) 0.69992(12) 0.12009(5) 0.0163(2) Uani 1 1 d . . .
N3 N -0.06658(6) 0.27212(12) 0.30925(5) 0.0159(2) Uani 1 1 d . . .
N4 N -0.11694(6) 0.45973(12) 0.33465(5) 0.0173(2) Uani 1 1 d . . .
C1 C 0.09435(7) 0.68828(14) 0.11746(5) 0.0155(2) Uani 1 1 d . A .
N1 N 0.11948(6) 0.57245(12) 0.15017(5) 0.0168(2) Uani 1 1 d D . .
C2 C 0.19074(7) 0.49655(15) 0.16082(6) 0.0190(2) Uani 1 1 d DU A .
C3 C 0.2581(3) 0.5944(6) 0.1685(4) 0.0313(11) Uani 0.561(19) 1 d PDU A 1
H3A H 0.2561 0.6450 0.1282 0.047 Uiso 0.561(19) 1 calc PR A 1
H3B H 0.3035 0.5385 0.1793 0.047 Uiso 0.561(19) 1 calc PR A 1
H3C H 0.2575 0.6622 0.2030 0.047 Uiso 0.561(19) 1 calc PR A 1
C4 C 0.1913(5) 0.4014(9) 0.1031(4) 0.0288(13) Uani 0.561(19) 1 d PDU A 1
H4A H 0.1494 0.3363 0.0969 0.043 Uiso 0.561(19) 1 calc PR A 1
H4B H 0.2376 0.3477 0.1110 0.043 Uiso 0.561(19) 1 calc PR A 1
H4C H 0.1874 0.4593 0.0646 0.043 Uiso 0.561(19) 1 calc PR A 1
C5 C 0.1938(6) 0.4061(10) 0.2194(4) 0.0396(19) Uani 0.561(19) 1 d PDU A 1
H5A H 0.1509 0.3432 0.2119 0.059 Uiso 0.561(19) 1 calc PR A 1
H5B H 0.1932 0.4664 0.2565 0.059 Uiso 0.561(19) 1 calc PR A 1
H5C H 0.2393 0.3501 0.2279 0.059 Uiso 0.561(19) 1 calc PR A 1
C3A C 0.2532(4) 0.5912(8) 0.1946(7) 0.041(2) Uani 0.439(19) 1 d PDU A 2
H3A1 H 0.2428 0.6251 0.2349 0.062 Uiso 0.439(19) 1 calc PR A 2
H3A2 H 0.2576 0.6716 0.1669 0.062 Uiso 0.439(19) 1 calc PR A 2
H3A3 H 0.2996 0.5381 0.2036 0.062 Uiso 0.439(19) 1 calc PR A 2
C4A C 0.2005(8) 0.4346(13) 0.0981(5) 0.039(2) Uani 0.439(19) 1 d PDU A 2
H4A1 H 0.2055 0.5107 0.0685 0.058 Uiso 0.439(19) 1 calc PR A 2
H4A2 H 0.1573 0.3770 0.0792 0.058 Uiso 0.439(19) 1 calc PR A 2
H4A3 H 0.2450 0.3758 0.1060 0.058 Uiso 0.439(19) 1 calc PR A 2
C5A C 0.1856(9) 0.3755(13) 0.2068(6) 0.039(2) Uani 0.439(19) 1 d PDU A 2
H5A1 H 0.1702 0.4123 0.2446 0.059 Uiso 0.439(19) 1 calc PR A 2
H5A2 H 0.2340 0.3301 0.2202 0.059 Uiso 0.439(19) 1 calc PR A 2
H5A3 H 0.1492 0.3066 0.1850 0.059 Uiso 0.439(19) 1 calc PR A 2
C6 C -0.03358(7) 0.80603(15) 0.09236(6) 0.0185(2) Uani 1 1 d . A .
C7 C -0.04530(9) 0.8058(2) 0.01940(7) 0.0310(4) Uani 1 1 d . . .
H7A H -0.0859 0.8696 0.0008 0.047 Uiso 1 1 calc R A .
H7B H -0.0575 0.7104 0.0031 0.047 Uiso 1 1 calc R . .
H7C H 0.0000 0.8373 0.0074 0.047 Uiso 1 1 calc R . .
C8 C -0.01135(9) 0.95256(17) 0.11883(8) 0.0299(3) Uani 1 1 d . . .
H8A H 0.0312 0.9854 0.1028 0.045 Uiso 1 1 calc R A .
H8B H 0.0018 0.9490 0.1658 0.045 Uiso 1 1 calc R . .
H8C H -0.0528 1.0175 0.1048 0.045 Uiso 1 1 calc R . .
C9 C -0.10373(9) 0.7595(2) 0.11193(9) 0.0363(4) Uani 1 1 d . . .
H9A H -0.1439 0.8251 0.0943 0.054 Uiso 1 1 calc R A .
H9B H -0.0953 0.7585 0.1589 0.054 Uiso 1 1 calc R . .
H9C H -0.1173 0.6647 0.0953 0.054 Uiso 1 1 calc R . .
C10 C 0.13832(7) 0.78664(16) 0.08705(6) 0.0197(3) Uani 1 1 d . . .
C11 C 0.17441(8) 0.89888(17) 0.12249(7) 0.0258(3) Uani 1 1 d . A .
H11 H 0.1677 0.9164 0.1646 0.031 Uiso 1 1 calc R . .
C12 C 0.22016(9) 0.98510(19) 0.09621(9) 0.0348(4) Uani 1 1 d . . .
H12 H 0.2455 1.0610 0.1205 0.042 Uiso 1 1 calc R A .
C13 C 0.22879(9) 0.9604(2) 0.03454(9) 0.0434(5) Uani 1 1 d . A .
H13 H 0.2601 1.0197 0.0166 0.052 Uiso 1 1 calc R . .
C14 C 0.19237(10) 0.8506(2) -0.00090(8) 0.0428(5) Uani 1 1 d . . .
H14 H 0.1984 0.8351 -0.0433 0.051 Uiso 1 1 calc R A .
C15 C 0.14672(8) 0.7622(2) 0.02481(7) 0.0299(3) Uani 1 1 d . A .
H15 H 0.1217 0.6863 0.0003 0.036 Uiso 1 1 calc R . .
C16 C -0.10369(7) 0.32503(14) 0.35095(6) 0.0161(2) Uani 1 1 d . A .
C17 C -0.16231(8) 0.56885(15) 0.35674(6) 0.0206(3) Uani 1 1 d . A .
C18 C -0.16423(13) 0.6924(2) 0.31120(10) 0.0509(6) Uani 1 1 d . . .
H18A H -0.1879 0.6632 0.2675 0.076 Uiso 1 1 calc R A .
H18B H -0.1137 0.7238 0.3124 0.076 Uiso 1 1 calc R . .
H18C H -0.1924 0.7699 0.3244 0.076 Uiso 1 1 calc R . .
C19 C -0.12724(10) 0.61599(19) 0.42486(8) 0.0346(4) Uani 1 1 d . . .
H19A H -0.0762 0.6460 0.4271 0.052 Uiso 1 1 calc R A .
H19B H -0.1274 0.5376 0.4546 0.052 Uiso 1 1 calc R . .
H19C H -0.1555 0.6948 0.4367 0.052 Uiso 1 1 calc R . .
C20 C -0.24007(9) 0.5135(2) 0.35199(9) 0.0366(4) Uani 1 1 d . . .
H20A H -0.2592 0.4746 0.3090 0.055 Uiso 1 1 calc R A .
H20B H -0.2721 0.5906 0.3597 0.055 Uiso 1 1 calc R . .
H20C H -0.2391 0.4397 0.3842 0.055 Uiso 1 1 calc R . .
C21 C -0.02630(7) 0.13713(14) 0.30851(6) 0.0191(2) Uani 1 1 d . A .
C22 C 0.03272(8) 0.16597(15) 0.27052(7) 0.0235(3) Uani 1 1 d . . .
H22A H 0.0092 0.2030 0.2281 0.035 Uiso 1 1 calc R A .
H22B H 0.0587 0.0783 0.2656 0.035 Uiso 1 1 calc R . .
H22C H 0.0681 0.2351 0.2935 0.035 Uiso 1 1 calc R . .
C23 C -0.07998(9) 0.02663(17) 0.27364(9) 0.0313(3) Uani 1 1 d . . .
H23A H -0.1180 0.0083 0.2979 0.047 Uiso 1 1 calc R A .
H23B H -0.0531 -0.0606 0.2699 0.047 Uiso 1 1 calc R . .
H23C H -0.1034 0.0610 0.2307 0.047 Uiso 1 1 calc R . .
C24 C 0.01129(10) 0.08674(18) 0.37556(7) 0.0332(4) Uani 1 1 d . . .
H24A H 0.0447 0.0087 0.3722 0.050 Uiso 1 1 calc R A .
H24B H -0.0262 0.0549 0.3981 0.050 Uiso 1 1 calc R . .
H24C H 0.0396 0.1643 0.3995 0.050 Uiso 1 1 calc R . .
C25 C -0.12517(7) 0.24798(14) 0.40418(6) 0.0181(2) Uani 1 1 d . . .
C26 C -0.18172(8) 0.14875(16) 0.39053(6) 0.0232(3) Uani 1 1 d . A .
H26 H -0.2080 0.1341 0.3475 0.028 Uiso 1 1 calc R . .
C27 C -0.19969(9) 0.07117(18) 0.43999(7) 0.0298(3) Uani 1 1 d . . .
H27 H -0.2383 0.0035 0.4309 0.036 Uiso 1 1 calc R A .
C28 C -0.16094(10) 0.09297(18) 0.50276(7) 0.0311(3) Uani 1 1 d . A .
H28 H -0.1727 0.0389 0.5365 0.037 Uiso 1 1 calc R . .
C29 C -0.10539(10) 0.19276(17) 0.51653(7) 0.0299(3) Uani 1 1 d . . .
H29 H -0.0796 0.2080 0.5597 0.036 Uiso 1 1 calc R A .
C30 C -0.08725(8) 0.27059(16) 0.46732(6) 0.0237(3) Uani 1 1 d . A .
H30 H -0.0491 0.3391 0.4767 0.028 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01284(7) 0.01464(8) 0.01248(7) -0.00185(6) 0.00313(5) -0.00232(6)
Br1 0.02217(8) 0.01746(7) 0.02126(6) -0.00272(5) 0.00472(6) -0.00768(6)
Cl1B 0.02217(8) 0.01746(7) 0.02126(6) -0.00272(5) 0.00472(6) -0.00768(6)
Br2 0.02325(7) 0.02879(9) 0.01394(7) 0.00069(6) -0.00038(5) -0.00665(6)
Cl2B 0.02325(7) 0.02879(9) 0.01394(7) 0.00069(6) -0.00038(5) -0.00665(6)
Si1 0.01353(15) 0.01593(17) 0.01373(14) -0.00164(12) 0.00368(11) 0.00005(12)
Si2 0.01261(15) 0.01490(16) 0.01505(14) 0.00190(12) 0.00329(11) -0.00021(12)
Cl1 0.0274(4) 0.02688(18) 0.02132(16) -0.01003(13) 0.0065(3) -0.0066(3)
Br1C 0.0274(4) 0.02688(18) 0.02132(16) -0.01003(13) 0.0065(3) -0.0066(3)
Cl2 0.0159(2) 0.0333(4) 0.02199(19) 0.00777(19) -0.00131(15) -0.00597(18)
Br2C 0.0159(2) 0.0333(4) 0.02199(19) 0.00777(19) -0.00131(15) -0.00597(18)
N2 0.0128(5) 0.0206(6) 0.0161(4) 0.0028(4) 0.0048(4) 0.0022(4)
N3 0.0158(5) 0.0140(5) 0.0178(5) 0.0018(4) 0.0035(4) -0.0005(4)
N4 0.0162(5) 0.0168(5) 0.0210(5) 0.0041(4) 0.0084(4) 0.0027(4)
C1 0.0139(5) 0.0212(6) 0.0115(5) -0.0014(4) 0.0030(4) 0.0009(4)
N1 0.0139(5) 0.0213(6) 0.0158(4) 0.0002(4) 0.0044(4) 0.0033(4)
C2 0.0141(5) 0.0207(6) 0.0218(6) -0.0017(5) 0.0036(4) 0.0045(5)
C3 0.0166(14) 0.0247(17) 0.050(3) -0.012(2) 0.0007(18) 0.0006(11)
C4 0.0267(19) 0.028(3) 0.032(2) -0.006(2) 0.0077(17) 0.0069(19)
C5 0.035(3) 0.055(4) 0.031(2) 0.019(3) 0.013(2) 0.033(3)
C3A 0.015(2) 0.029(2) 0.070(5) -0.011(3) -0.010(3) 0.0059(16)
C4A 0.053(5) 0.036(5) 0.034(3) 0.003(3) 0.024(3) 0.025(4)
C5A 0.038(4) 0.044(4) 0.041(4) 0.015(3) 0.019(4) 0.018(3)
C6 0.0150(6) 0.0233(7) 0.0172(5) 0.0038(5) 0.0039(4) 0.0054(5)
C7 0.0273(7) 0.0463(10) 0.0167(6) 0.0009(6) -0.0008(5) 0.0145(7)
C8 0.0326(8) 0.0254(8) 0.0297(7) -0.0010(6) 0.0029(6) 0.0088(6)
C9 0.0184(7) 0.0398(10) 0.0541(10) 0.0187(8) 0.0152(7) 0.0113(6)
C10 0.0135(5) 0.0284(7) 0.0176(5) 0.0059(5) 0.0044(4) 0.0029(5)
C11 0.0225(7) 0.0275(8) 0.0277(7) 0.0064(6) 0.0064(5) -0.0010(6)
C12 0.0215(7) 0.0325(9) 0.0496(10) 0.0151(8) 0.0058(7) -0.0035(6)
C13 0.0216(8) 0.0626(13) 0.0477(10) 0.0304(10) 0.0115(7) -0.0012(8)
C14 0.0274(8) 0.0782(15) 0.0261(7) 0.0205(9) 0.0129(6) 0.0047(9)
C15 0.0205(7) 0.0526(11) 0.0174(6) 0.0062(6) 0.0059(5) 0.0019(6)
C16 0.0130(5) 0.0176(6) 0.0167(5) 0.0023(5) 0.0013(4) -0.0024(4)
C17 0.0199(6) 0.0212(7) 0.0232(6) 0.0017(5) 0.0099(5) 0.0054(5)
C18 0.0746(15) 0.0338(10) 0.0592(12) 0.0230(9) 0.0466(11) 0.0338(10)
C19 0.0329(8) 0.0288(8) 0.0388(8) -0.0133(7) 0.0014(7) 0.0045(7)
C20 0.0177(7) 0.0481(11) 0.0459(9) -0.0174(8) 0.0110(6) 0.0028(7)
C21 0.0205(6) 0.0140(6) 0.0222(6) 0.0002(5) 0.0035(5) 0.0013(5)
C22 0.0219(7) 0.0169(6) 0.0330(7) -0.0008(5) 0.0088(5) 0.0024(5)
C23 0.0312(8) 0.0207(7) 0.0440(9) -0.0093(7) 0.0129(7) -0.0084(6)
C24 0.0433(9) 0.0277(8) 0.0269(7) 0.0067(6) 0.0045(6) 0.0160(7)
C25 0.0185(6) 0.0196(6) 0.0160(5) 0.0028(5) 0.0034(4) -0.0017(5)
C26 0.0201(6) 0.0286(8) 0.0200(6) 0.0050(5) 0.0025(5) -0.0062(5)
C27 0.0276(7) 0.0332(9) 0.0289(7) 0.0085(6) 0.0069(6) -0.0098(6)
C28 0.0400(9) 0.0331(9) 0.0227(6) 0.0107(6) 0.0120(6) -0.0020(7)
C29 0.0437(9) 0.0289(8) 0.0154(6) 0.0041(5) 0.0030(6) -0.0010(7)
C30 0.0289(7) 0.0213(7) 0.0184(6) 0.0010(5) 0.0000(5) -0.0036(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Si2 2.1793(5) . ?
Co1 Cl1B 2.183(16) . ?
Co1 Cl2B 2.189(15) . ?
Co1 Si1 2.1940(5) . ?
Co1 Br1 2.3581(4) . ?
Co1 Br2 2.3637(4) . ?
Si1 N1 1.8190(12) . ?
Si1 N2 1.8226(12) . ?
Si1 Cl1 2.0908(10) . ?
Si1 Br1C 2.162(16) . ?
Si1 C1 2.2734(14) . ?
Si2 N3 1.8132(12) . ?
Si2 N4 1.8198(11) . ?
Si2 Cl2 2.1064(10) . ?
Si2 Br2C 2.160(14) . ?
Si2 C16 2.2712(13) . ?
N2 C1 1.3438(16) . ?
N2 C6 1.4804(17) . ?
N3 C16 1.3407(17) . ?
N3 C21 1.4869(17) . ?
N4 C16 1.3351(17) . ?
N4 C17 1.4787(17) . ?
C1 N1 1.3313(17) . ?
C1 C10 1.4836(18) . ?
N1 C2 1.4792(17) . ?
C2 C5 1.510(7) . ?
C2 C4A 1.512(8) . ?
C2 C3A 1.517(6) . ?
C2 C5A 1.530(9) . ?
C2 C4 1.531(6) . ?
C2 C3 1.537(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 C9 1.521(2) . ?
C6 C8 1.525(2) . ?
C6 C7 1.5258(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.390(2) . ?
C10 C15 1.3936(19) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C25 1.4810(17) . ?
C17 C20 1.518(2) . ?
C17 C18 1.521(2) . ?
C17 C19 1.523(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.523(2) . ?
C21 C24 1.524(2) . ?
C21 C22 1.528(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3922(18) . ?
C25 C26 1.3927(19) . ?
C26 C27 1.3896(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Co1 Cl1B 146.1(5) . . ?
Si2 Co1 Cl2B 87.7(5) . . ?
Cl1B Co1 Cl2B 107.5(7) . . ?
Si2 Co1 Si1 95.00(2) . . ?
Cl1B Co1 Si1 91.1(5) . . ?
Cl2B Co1 Si1 141.9(5) . . ?
Si2 Co1 Br1 155.939(13) . . ?
Cl1B Co1 Br1 10.0(5) . . ?
Cl2B Co1 Br1 102.3(5) . . ?
Si1 Co1 Br1 90.477(16) . . ?
Si2 Co1 Br2 86.83(2) . . ?
Cl1B Co1 Br2 102.5(5) . . ?
Cl2B Co1 Br2 10.7(5) . . ?
Si1 Co1 Br2 152.597(14) . . ?
Br1 Co1 Br2 98.940(16) . . ?
N1 Si1 N2 71.96(5) . . ?
N1 Si1 Cl1 100.53(4) . . ?
N2 Si1 Cl1 103.68(5) . . ?
N1 Si1 Br1C 106.9(4) . . ?
N2 Si1 Br1C 104.2(6) . . ?
Cl1 Si1 Br1C 6.5(4) . . ?
N1 Si1 Co1 117.38(4) . . ?
N2 Si1 Co1 123.42(4) . . ?
Cl1 Si1 Co1 125.78(4) . . ?
Br1C Si1 Co1 122.0(5) . . ?
N1 Si1 C1 35.84(5) . . ?
N2 Si1 C1 36.24(5) . . ?
Cl1 Si1 C1 107.21(4) . . ?
Br1C Si1 C1 111.5(5) . . ?
Co1 Si1 C1 126.42(4) . . ?
N3 Si2 N4 72.14(5) . . ?
N3 Si2 Cl2 102.69(4) . . ?
N4 Si2 Cl2 100.35(5) . . ?
N3 Si2 Br2C 96.0(4) . . ?
N4 Si2 Br2C 96.1(4) . . ?
Cl2 Si2 Br2C 7.1(3) . . ?
N3 Si2 Co1 123.39(4) . . ?
N4 Si2 Co1 119.30(4) . . ?
Cl2 Si2 Co1 125.39(2) . . ?
Br2C Si2 Co1 132.3(3) . . ?
N3 Si2 C16 36.17(5) . . ?
N4 Si2 C16 36.00(5) . . ?
Cl2 Si2 C16 105.40(4) . . ?
Br2C Si2 C16 98.6(3) . . ?
Co1 Si2 C16 128.92(4) . . ?
C1 N2 C6 131.07(11) . . ?
C1 N2 Si1 90.47(8) . . ?
C6 N2 Si1 138.26(9) . . ?
C16 N3 C21 131.71(11) . . ?
C16 N3 Si2 90.86(8) . . ?
C21 N3 Si2 135.63(9) . . ?
C16 N4 C17 132.38(11) . . ?
C16 N4 Si2 90.76(8) . . ?
C17 N4 Si2 136.56(9) . . ?
N1 C1 N2 106.21(11) . . ?
N1 C1 C10 126.06(11) . . ?
N2 C1 C10 127.68(12) . . ?
N1 C1 Si1 53.13(6) . . ?
N2 C1 Si1 53.29(6) . . ?
C10 C1 Si1 173.91(9) . . ?
C1 N1 C2 132.86(11) . . ?
C1 N1 Si1 91.03(8) . . ?
C2 N1 Si1 136.10(9) . . ?
N1 C2 C5 105.7(4) . . ?
N1 C2 C4A 109.5(5) . . ?
C5 C2 C4A 121.6(5) . . ?
N1 C2 C3A 110.3(3) . . ?
C5 C2 C3A 93.5(5) . . ?
C4A C2 C3A 115.0(5) . . ?
N1 C2 C5A 106.4(6) . . ?
C5 C2 C5A 15.2(7) . . ?
C4A C2 C5A 108.3(6) . . ?
C3A C2 C5A 107.0(6) . . ?
N1 C2 C4 109.4(4) . . ?
C5 C2 C4 109.0(4) . . ?
C4A C2 C4 14.5(6) . . ?
C3A C2 C4 126.2(5) . . ?
C5A C2 C4 94.9(6) . . ?
N1 C2 C3 113.5(2) . . ?
C5 C2 C3 112.1(4) . . ?
C4A C2 C3 94.3(5) . . ?
C3A C2 C3 22.0(4) . . ?
C5A C2 C3 123.5(6) . . ?
C4 C2 C3 106.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4A H4A1 109.5 . . ?
C2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2 C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N2 C6 C9 105.42(11) . . ?
N2 C6 C8 111.40(11) . . ?
C9 C6 C8 109.94(13) . . ?
N2 C6 C7 109.54(11) . . ?
C9 C6 C7 110.25(13) . . ?
C8 C6 C7 110.20(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.31(14) . . ?
C11 C10 C1 119.34(12) . . ?
C15 C10 C1 120.25(13) . . ?
C12 C11 C10 119.79(15) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.89(17) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.41(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.58(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.01(17) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
N4 C16 N3 106.15(11) . . ?
N4 C16 C25 127.52(12) . . ?
N3 C16 C25 126.33(12) . . ?
N4 C16 Si2 53.24(6) . . ?
N3 C16 Si2 52.96(6) . . ?
C25 C16 Si2 177.83(9) . . ?
N4 C17 C20 109.70(12) . . ?
N4 C17 C18 105.69(11) . . ?
C20 C17 C18 109.81(15) . . ?
N4 C17 C19 111.07(12) . . ?
C20 C17 C19 111.23(13) . . ?
C18 C17 C19 109.19(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C23 108.94(12) . . ?
N3 C21 C24 112.74(11) . . ?
C23 C21 C24 110.81(13) . . ?
N3 C21 C22 105.86(11) . . ?
C23 C21 C22 109.40(12) . . ?
C24 C21 C22 108.93(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.09(12) . . ?
C30 C25 C16 120.25(12) . . ?
C26 C25 C16 119.61(11) . . ?
C27 C26 C25 119.88(13) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.70(14) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.52(14) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.02(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.79(14) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.27
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 929864'